ethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate

C40H53FN4O4 — CID 70904020

IUPACethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1CCN(C(=O)c2cccc(C(c3cccc(O)c3)N3C[C@@H](C)N(Cc4cccc(F)c4)C[C@@H]3C)c2)CC1
InChIInChI=1S/C40H53FN4O4/c1-4-49-38(47)18-7-5-6-8-19-42-20-22-43(23-21-42)40(48)35-15-10-13-33(25-35)39(34-14-11-17-37(46)26-34)45-28-30(2)44(27-31(45)3)29-32-12-9-16-36(41)24-32/h9-17,24-26,30-31,39,46H,4-8,18-23,27-29H2,1-3H3/t30-,31+,39?/m1/s1
InChIKeyTYTWEFNUNRNKDZ-FARVEUDQSA-N
MW672.89 g/mol
LogP6.49
Rot. Bonds14

About ethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate

ethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate (PubChem CID 70904020) has the molecular formula C40H53FN4O4 and a molecular weight of 672.89 g/mol. Its IUPAC name is ethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
PubChem CID70904020
Molecular FormulaC40H53FN4O4
Molecular Weight672.89 g/mol
Exact Mass672.41
IUPAC Nameethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1CCN(C(=O)c2cccc(C(c3cccc(O)c3)N3C[C@@H](C)N(Cc4cccc(F)c4)C[C@@H]3C)c2)CC1
InChIInChI=1S/C40H53FN4O4/c1-4-49-38(47)18-7-5-6-8-19-42-20-22-43(23-21-42)40(48)35-15-10-13-33(25-35)39(34-14-11-17-37(46)26-34)45-28-30(2)44(27-31(45)3)29-32-12-9-16-36(41)24-32/h9-17,24-26,30-31,39,46H,4-8,18-23,27-29H2,1-3H3/t30-,31+,39?/m1/s1
InChIKeyTYTWEFNUNRNKDZ-FARVEUDQSA-N
XLogP6.49
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.89
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate (CID 70904020) is ethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate is CCOC(=O)CCCCCCN1CCN(C(=O)c2cccc(C(c3cccc(O)c3)N3C[C@@H](C)N(Cc4cccc(F)c4)C[C@@H]3C)c2)CC1.
What is the InChIKey of ethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate?
The InChIKey is TYTWEFNUNRNKDZ-FARVEUDQSA-N. The full InChI is InChI=1S/C40H53FN4O4/c1-4-49-38(47)18-7-5-6-8-19-42-20-22-43(23-21-42)40(48)35-15-10-13-33(25-35)39(34-14-11-17-37(46)26-34)45-28-30(2)44(27-31(45)3)29-32-12-9-16-36(41)24-32/h9-17,24-26,30-31,39,46H,4-8,18-23,27-29H2,1-3H3/t30-,31+,39?/m1/s1.
What are the key properties of ethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate?
ethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate has a molecular weight of 672.89 g/mol, XLogP of 6.49, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate is sourced from PubChem (CID 70904020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).